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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:33:57 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037328

Secondary Accession Numbers

HMDB37328

Metabolite Identification

Common Name

12,14-Nonacosanedione

Description

12,14-Nonacosanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 12,14-Nonacosanedione has been detected, but not quantified in, fats and oils. This could make 12,14-nonacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 12,14-Nonacosanedione.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309422D          

 31 30  0  0  0  0            999 V2000
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 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END

HMDB0037328
     RDKit          3D
12,14-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309422D          

 31 30  0  0  0  0            999 V2000
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 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037328

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H56O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-29(31)27-28(30)25-23-21-19-17-12-10-8-6-4-2/h3-27H2,1-2H3

> <INCHI_KEY>
ODJOAWUARZQRLR-UHFFFAOYSA-N

> <FORMULA>
C29H56O2

> <MOLECULAR_WEIGHT>
436.7537

> <EXACT_MASS>
436.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.95011762352357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane-12,14-dione

> <ALOGPS_LOGP>
9.68

> <JCHEM_LOGP>
11.509716100999999

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252068464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423207

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
136.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037328
     RDKit          3D
12,14-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
  -11.3037    0.0852   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7453    0.8352   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2515    0.8118   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078   -0.6343   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1923   -1.3822    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8414   -1.0402    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5168   -0.9465    2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775    0.0060    2.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8740    0.1366    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691   -1.1085    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -0.8106   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    0.2262   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.2751    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.5913    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.8908   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    1.7613   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    2.7815   -1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.3649    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.4648    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.3535   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.2143    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -0.0293    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.5184   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -0.3635   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -1.1605    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -1.1545    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311    0.0406    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8766    1.1888   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    0.8580   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545    0.3379   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    0.0122   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6114    0.1683   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4930   -0.9882   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2823    0.5158   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1332    0.4121    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0747    1.9000   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9503    1.2280   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7554    1.4319    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069   -0.7646   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -1.0855   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3469   -1.5059    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9017   -2.4807    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4115   -0.1003    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -1.8188    2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465   -2.0306    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.8036    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -0.1634    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193    1.0277    2.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    0.8425    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    0.6811    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -1.8853    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -1.5127    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462   -0.4799   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -1.7133   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    1.2092   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.2862   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -0.4175    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -1.2799   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.0564    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.5506    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -0.0559   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    1.4186   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    0.9263    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.2865    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.0963    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.3231    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183   -0.5943    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.0385    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.5757   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.0732   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.7087   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -0.7902   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -2.2536    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -0.8713    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5819   -1.9761    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158   -1.6325   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   -0.2306    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494    0.3581    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973    1.8161   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7222    1.9329   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    1.8099   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    0.1312   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2194    1.1139   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608   -0.6022   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0022    0.3896   -4.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847    0.5353   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137   -1.0592   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.839  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.506   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.172  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.838   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.505  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.171   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.837  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.504   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.169   7.796   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.502   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   17                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   18                                                       
CONECT   17   12   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   28                                                       
CONECT   26   24   29                                                       
CONECT   27   28   29                                                       
CONECT   28   25   27   30                                                  
CONECT   29   26   27   31                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0037328
HETATM    1  C1  UNL     1     -11.304   0.085  -1.410  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.745   0.835  -0.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.251   0.812  -0.306  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.808  -0.634  -0.283  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.192  -1.382   0.904  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.841  -1.040   2.265  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.517  -0.947   2.839  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.478   0.006   2.506  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.874   0.137   1.174  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.269  -1.109   0.619  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.657  -0.811  -0.729  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.540   0.226  -0.648  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.468  -0.275   0.255  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.277   0.591   0.444  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.473   0.891  -0.774  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.718   1.761  -0.468  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.944   2.781  -1.100  1.00  0.00           O  
HETATM   18  C17 UNL     1       1.619   1.365   0.616  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.697   0.465   0.069  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.784   0.354  -1.130  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.567  -0.214   1.040  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.041  -0.029   0.866  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.499  -0.518  -0.461  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.029  -0.363  -0.641  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.757  -1.160   0.362  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.221  -1.154   0.288  1.00  0.00           C  
HETATM   27  C25 UNL     1      10.031   0.041   0.515  1.00  0.00           C  
HETATM   28  C26 UNL     1       9.877   1.189  -0.382  1.00  0.00           C  
HETATM   29  C27 UNL     1      10.126   0.858  -1.834  1.00  0.00           C  
HETATM   30  C28 UNL     1      11.554   0.338  -1.951  1.00  0.00           C  
HETATM   31  C29 UNL     1      11.830   0.012  -3.388  1.00  0.00           C  
HETATM   32  H1  UNL     1     -10.611   0.168  -2.273  1.00  0.00           H  
HETATM   33  H2  UNL     1     -11.493  -0.988  -1.162  1.00  0.00           H  
HETATM   34  H3  UNL     1     -12.282   0.516  -1.719  1.00  0.00           H  
HETATM   35  H4  UNL     1     -11.133   0.412   0.724  1.00  0.00           H  
HETATM   36  H5  UNL     1     -11.075   1.900  -0.356  1.00  0.00           H  
HETATM   37  H6  UNL     1      -8.950   1.228  -1.287  1.00  0.00           H  
HETATM   38  H7  UNL     1      -8.755   1.432   0.468  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.807  -0.765  -0.712  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.460  -1.085  -1.145  1.00  0.00           H  
HETATM   41  H10 UNL     1     -10.347  -1.506   0.859  1.00  0.00           H  
HETATM   42  H11 UNL     1      -8.902  -2.481   0.704  1.00  0.00           H  
HETATM   43  H12 UNL     1      -9.411  -0.100   2.627  1.00  0.00           H  
HETATM   44  H13 UNL     1      -9.401  -1.819   2.932  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.047  -2.031   2.938  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.702  -0.804   3.985  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.584  -0.163   3.223  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.819   1.028   2.878  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.952   0.842   1.316  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.426   0.681   0.401  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.067  -1.885   0.393  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.547  -1.513   1.348  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.446  -0.480  -1.445  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.193  -1.713  -1.174  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.926   1.209  -0.394  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.110   0.286  -1.678  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.916  -0.417   1.277  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.084  -1.280  -0.073  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.626   0.056   1.196  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.612   1.551   0.891  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.117  -0.056  -1.271  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.041   1.419  -1.553  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.089   0.926   1.459  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.144   2.286   1.023  1.00  0.00           H  
HETATM   65  H34 UNL     1       3.328   0.096   2.103  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.328  -1.323   1.003  1.00  0.00           H  
HETATM   67  H36 UNL     1       5.518  -0.594   1.713  1.00  0.00           H  
HETATM   68  H37 UNL     1       5.352   1.039   1.002  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.221  -1.576  -0.627  1.00  0.00           H  
HETATM   70  H39 UNL     1       5.034   0.073  -1.276  1.00  0.00           H  
HETATM   71  H40 UNL     1       7.239   0.709  -0.591  1.00  0.00           H  
HETATM   72  H41 UNL     1       7.220  -0.790  -1.658  1.00  0.00           H  
HETATM   73  H42 UNL     1       7.437  -2.254   0.224  1.00  0.00           H  
HETATM   74  H43 UNL     1       7.460  -0.871   1.420  1.00  0.00           H  
HETATM   75  H44 UNL     1       9.582  -1.976   1.032  1.00  0.00           H  
HETATM   76  H45 UNL     1       9.516  -1.632  -0.728  1.00  0.00           H  
HETATM   77  H46 UNL     1      11.153  -0.231   0.565  1.00  0.00           H  
HETATM   78  H47 UNL     1       9.849   0.358   1.605  1.00  0.00           H  
HETATM   79  H48 UNL     1       8.997   1.816  -0.286  1.00  0.00           H  
HETATM   80  H49 UNL     1      10.722   1.933  -0.076  1.00  0.00           H  
HETATM   81  H50 UNL     1      10.079   1.810  -2.426  1.00  0.00           H  
HETATM   82  H51 UNL     1       9.392   0.131  -2.208  1.00  0.00           H  
HETATM   83  H52 UNL     1      12.219   1.114  -1.566  1.00  0.00           H  
HETATM   84  H53 UNL     1      11.661  -0.602  -1.368  1.00  0.00           H  
HETATM   85  H54 UNL     1      11.002   0.390  -4.050  1.00  0.00           H  
HETATM   86  H55 UNL     1      12.785   0.535  -3.669  1.00  0.00           H  
HETATM   87  H56 UNL     1      11.914  -1.059  -3.568  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   17   18
CONECT   18   19   63   64
CONECT   19   20   20   21
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   85   86   87
END

HMDB0037328
     RDKit          3D
12,14-Nonacosanedione
 87 86  0  0  0  0  0  0  0  0999 V2000
  -11.3037    0.0852   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7453    0.8352   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2515    0.8118   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078   -0.6343   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1923   -1.3822    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8414   -1.0402    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5168   -0.9465    2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775    0.0060    2.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8740    0.1366    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691   -1.1085    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -0.8106   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    0.2262   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.2751    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.5913    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.8908   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    1.7613   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    2.7815   -1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.3649    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.4648    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.3535   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.2143    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -0.0293    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.5184   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -0.3635   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -1.1605    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -1.1545    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311    0.0406    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8766    1.1888   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    0.8580   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545    0.3379   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    0.0122   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6114    0.1683   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4930   -0.9882   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2823    0.5158   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1332    0.4121    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0747    1.9000   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9503    1.2280   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7554    1.4319    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069   -0.7646   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -1.0855   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3469   -1.5059    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9017   -2.4807    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4115   -0.1003    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -1.8188    2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465   -2.0306    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.8036    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -0.1634    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193    1.0277    2.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    0.8425    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    0.6811    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -1.8853    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -1.5127    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462   -0.4799   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -1.7133   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    1.2092   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.2862   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -0.4175    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -1.2799   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.0564    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.5506    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -0.0559   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    1.4186   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    0.9263    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.2865    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.0963    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.3231    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183   -0.5943    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.0385    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.5757   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.0732   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.7087   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -0.7902   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -2.2536    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -0.8713    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5819   -1.9761    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158   -1.6325   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   -0.2306    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494    0.3581    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973    1.8161   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7222    1.9329   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    1.8099   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    0.1312   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2194    1.1139   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608   -0.6022   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0022    0.3896   -4.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847    0.5353   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137   -1.0592   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₆O₂

Average Molecular Weight

436.7537

Monoisotopic Molecular Weight

436.428031036

IUPAC Name

nonacosane-12,14-dione

Traditional Name

nonacosane-12,14-dione

CAS Registry Number

58141-94-9

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C29H56O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-29(31)27-28(30)25-23-21-19-17-12-10-8-6-4-2/h3-27H2,1-2H3

InChI Key

ODJOAWUARZQRLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037328)

Cellular substructure

Membrane (HMDB: HMDB0037328)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037328)

Source

Exogenous

Food

Food (HMDB: HMDB0037328)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0037328)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.4e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	9.68	ALOGPS
logP	11.51	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	136.57 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.75	30932474
DeepCCS	[M-H]-	212.374	30932474
DeepCCS	[M-2H]-	245.402	30932474
DeepCCS	[M+Na]+	221.093	30932474
AllCCS	[M+H]+	232.4	32859911
AllCCS	[M+H-H2O]+	230.6	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.6	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	220.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12,14-Nonacosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3683.2	Standard polar	33892256
12,14-Nonacosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3197.6	Standard non polar	33892256
12,14-Nonacosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3189.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12,14-Nonacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3372.8	Semi standard non polar	33892256
12,14-Nonacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3215.5	Standard non polar	33892256
12,14-Nonacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3346.7	Semi standard non polar	33892256
12,14-Nonacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3248.0	Standard non polar	33892256
12,14-Nonacosanedione,1TMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3347.0	Semi standard non polar	33892256
12,14-Nonacosanedione,1TMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3248.0	Standard non polar	33892256
12,14-Nonacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C	3372.8	Semi standard non polar	33892256
12,14-Nonacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C	3215.5	Standard non polar	33892256
12,14-Nonacosanedione,2TMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3403.5	Semi standard non polar	33892256
12,14-Nonacosanedione,2TMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3284.4	Standard non polar	33892256
12,14-Nonacosanedione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3388.0	Semi standard non polar	33892256
12,14-Nonacosanedione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3272.3	Standard non polar	33892256
12,14-Nonacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3403.3	Semi standard non polar	33892256
12,14-Nonacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3284.4	Standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3634.3	Semi standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3339.5	Standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3597.2	Semi standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3352.1	Standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3597.5	Semi standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3352.1	Standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3634.2	Semi standard non polar	33892256
12,14-Nonacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3339.5	Standard non polar	33892256
12,14-Nonacosanedione,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3973.4	Semi standard non polar	33892256
12,14-Nonacosanedione,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.3	Standard non polar	33892256
12,14-Nonacosanedione,2TBDMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3895.4	Semi standard non polar	33892256
12,14-Nonacosanedione,2TBDMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3518.4	Standard non polar	33892256
12,14-Nonacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3973.3	Semi standard non polar	33892256
12,14-Nonacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12,14-Nonacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5696000000-1a657d9dd977455023c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,14-Nonacosanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 10V, Positive-QTOF	splash10-000i-0121900000-891954f5524cb8442fb3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 20V, Positive-QTOF	splash10-001r-2985200000-2a32a126056b1c9be8ce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 40V, Positive-QTOF	splash10-01tc-5869000000-7367c3a6eb56f4fdd89c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 10V, Negative-QTOF	splash10-000i-0020900000-9bd7d082fa7442b6d6cf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 20V, Negative-QTOF	splash10-000i-1390500000-3daeae899724dcd41875	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 40V, Negative-QTOF	splash10-0a4m-9251000000-4b535878ec1de35d30a5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 10V, Negative-QTOF	splash10-000i-0000900000-4563f75d1463223714fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 20V, Negative-QTOF	splash10-00kr-0120900000-a9ced8b8bbb8b49f6983	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 40V, Negative-QTOF	splash10-004i-5359100000-a18f12e20931bdebaf99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 10V, Positive-QTOF	splash10-00kr-1000900000-ce13917de066a42fb530	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 20V, Positive-QTOF	splash10-0gb9-6211900000-311e6dec006eee8f4b9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Nonacosanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-57e185b387034145adf2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016349

KNApSAcK ID

C00057452

Chemspider ID

493819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

568008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859881

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 12,14-Nonacosanedione (HMDB0037328)

MOL for HMDB0037328 (12,14-Nonacosanedione)

3D MOL for HMDB0037328 (12,14-Nonacosanedione)

3D SDF for HMDB0037328 (12,14-Nonacosanedione)

3D-SDF for HMDB0037328 (12,14-Nonacosanedione)

PDB for HMDB0037328 (12,14-Nonacosanedione)

3D PDB for HMDB0037328 (12,14-Nonacosanedione)

SMILES for HMDB0037328 (12,14-Nonacosanedione)

INCHI for HMDB0037328 (12,14-Nonacosanedione)

Structure for HMDB0037328 (12,14-Nonacosanedione)

3D Structure for HMDB0037328 (12,14-Nonacosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra